[Pw_forum] Baldereschi and MP point.

[Jiayu Dai]

Dear users, 

I have a question about the sample points in the Brillouin zone. We usaually use
the MP point in our calculations, and it works well and fast in cubic crystal.
However, for disordered materials or liquids, we usually use Gamma point only,
such as point in CPMD. My question is how do we know the Gamma point is better
than the Baldereschi mean value point, or on the contrary£¿Which one gives faster
convergence?

Thanks a lot.

Jiayu




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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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